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PUBCHEM-ZINC06485359

MMsINC code: MMs03761501

Type: Ionized
Formula: C10H12N5O2S-
SMILES:   S(CCC(NC1=NC=NC2=NC=NC12)C(=O)[O-])C
InChI:   InChI=1/C10H13N5O2S/c1-18-3-2-6(10(16)17)15-9-7-8(12-4-11-7)13-5-14-9/h4-7H,2-3H2,1H3,(H,16,17)(H,11,12,13,14,15)/p-1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=43.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -2.8443  SlogP: -1.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251207  Sterimol/B1: 2.03726  Sterimol/B2: 3.87828  Sterimol/B3: 4.88432
  Sterimol/B4: 8.46024  Sterimol/L: 10.8927 
 
 Surface and Volume Properties
  Accessible surface: 468.488  Positive charged surface: 275.843  Negative charged surface: 192.644  Volume: 230.25
  Hydrophobic surface: 205.474  Hydrophilic surface: 263.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03761500
PUBCHEM-ZINC06485359