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NCID-ZINC05707090

 MMsINC code: MMs02487933
Type: Neutral
Formula: C17H18N4O4S
SMILES:   S(c1ccc(cc1)C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H18N4O4S/c1-9-2-4-10(5-3-9)26-16-12-15(18-7-19-16)21(8-20-12)17-14(24)13(23)11(6-22)25-17/h2-5,7-8,11,13-14,17,22-24H,6H2,1H3/t11-,13+,14-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.56098  SlogP: 0.99292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395785  Sterimol/B1: 3.07907  Sterimol/B2: 3.85078  Sterimol/B3: 4.03945
  Sterimol/B4: 4.81734  Sterimol/L: 19.2924 
 
 Surface and Volume Properties
  Accessible surface: 617.488  Positive charged surface: 426.335  Negative charged surface: 191.153  Volume: 330.375
  Hydrophobic surface: 374.737  Hydrophilic surface: 242.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02487934
NCID-ZINC05707090