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NCID-ZINC05641178

 MMsINC code: MMs02482142
Type: Neutral
Formula: C14H21N5O4S
SMILES:   S(C(C)C)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H21N5O4S/c1-7(2)24-6-18-12-9-13(16-4-15-12)19(5-17-9)14-11(22)10(21)8(3-20)23-14/h4-5,7-8,10-11,14,20-22H,3,6H2,1-2H3,(H,15,16,18)/t8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.419 g/mol  logS: -2.39006  SlogP: 0.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502537  Sterimol/B1: 2.30773  Sterimol/B2: 4.35416  Sterimol/B3: 4.79793
  Sterimol/B4: 6.31469  Sterimol/L: 16.7746 
 
 Surface and Volume Properties
  Accessible surface: 591.85  Positive charged surface: 443.149  Negative charged surface: 148.701  Volume: 315.375
  Hydrophobic surface: 280.725  Hydrophilic surface: 311.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.