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NCID-ZINC04792181

 MMsINC code: MMs02406512
Type: Neutral
Formula: C18H29N4O7PS
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COP(OCCCC)(OCCCC)=O)C(O)C1O
InChI:   InChI=1/C18H29N4O7PS/c1-3-5-7-26-30(25,27-8-6-4-2)28-9-12-14(23)15(24)18(29-12)22-11-21-13-16(22)19-10-20-17(13)31/h10-12,14-15,18,23-24H,3-9H2,1-2H3,(H,19,20,31)/t12-,14-,15+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.491 g/mol  logS: -4.43435  SlogP: 1.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054395  Sterimol/B1: 2.22637  Sterimol/B2: 3.21971  Sterimol/B3: 5.17425
  Sterimol/B4: 11.8719  Sterimol/L: 19.3022 
 
 Surface and Volume Properties
  Accessible surface: 802.128  Positive charged surface: 543.199  Negative charged surface: 258.929  Volume: 424.625
  Hydrophobic surface: 452.63  Hydrophilic surface: 349.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02406513
NCID-ZINC04792181