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NCID-ZINC04775768

 MMsINC code: MMs02404297
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(Cc1ccccc1)c1ncnc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C18H19N3O4S/c22-8-13-14(23)15(24)18(25-13)21-7-6-12-16(21)19-10-20-17(12)26-9-11-4-2-1-3-5-11/h1-7,10,13-15,18,22-24H,8-9H2/t13-,14+,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=97.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.37386  SlogP: 1.697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448627  Sterimol/B1: 3.29987  Sterimol/B2: 3.43983  Sterimol/B3: 3.98959
  Sterimol/B4: 5.84456  Sterimol/L: 19.4701 
 
 Surface and Volume Properties
  Accessible surface: 631.948  Positive charged surface: 412.667  Negative charged surface: 213.313  Volume: 333.25
  Hydrophobic surface: 393.585  Hydrophilic surface: 238.363
 
 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


MMs02404298
NCID-ZINC04775768