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PUBCHEM-ZINC05010695

 MMsINC code: MMs03189039
Type: Neutral
Formula: C18H29N5O3S2
SMILES:   S(CCCC)c1nc(N)c2ncn(c2n1)C1OC(CSCCCC)C(O)C1O
InChI:   InChI=1/C18H29N5O3S2/c1-3-5-7-27-9-11-13(24)14(25)17(26-11)23-10-20-12-15(19)21-18(22-16(12)23)28-8-6-4-2/h10-11,13-14,17,24-25H,3-9H2,1-2H3,(H2,19,21,22)/t11-,13-,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.594 g/mol  logS: -5.86864  SlogP: 2.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042616  Sterimol/B1: 2.60045  Sterimol/B2: 3.20215  Sterimol/B3: 5.57888
  Sterimol/B4: 7.67067  Sterimol/L: 24.8672 
 
 Surface and Volume Properties
  Accessible surface: 763.309  Positive charged surface: 567.402  Negative charged surface: 195.907  Volume: 398
  Hydrophobic surface: 442.495  Hydrophilic surface: 320.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03189040
PUBCHEM-ZINC05010695