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PUBCHEM-ZINC06092916

 MMsINC code: MMs03539098
Type: Ionized
Formula: C17H16ClN4O4S-
SMILES:   Clc1ccc(cc1)CSc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H16ClN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-24H,5-6H2/q-1/t11-,13-,14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.858 g/mol  logS: -4.83691  SlogP: 2.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519789  Sterimol/B1: 3.38424  Sterimol/B2: 3.43501  Sterimol/B3: 4.99105
  Sterimol/B4: 6.21093  Sterimol/L: 19.4895 
 
 Surface and Volume Properties
  Accessible surface: 635.045  Positive charged surface: 348.53  Negative charged surface: 286.515  Volume: 342.875
  Hydrophobic surface: 399.066  Hydrophilic surface: 235.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03539097
PUBCHEM-ZINC06092916