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PUBCHEM-ZINC06485358

 MMsINC code: MMs03761499
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)=44.1755 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: 0.0978438  Sterimol/B1: 2.68701  Sterimol/B2: 2.78627  Sterimol/B3: 3.61641
  Sterimol/B4: 7.60567  Sterimol/L: 13.5631 
 
 Surface and Volume Properties
  Accessible surface: 469.439  Positive charged surface: 275.561  Negative charged surface: 193.878  Volume: 231.25
  Hydrophobic surface: 204.465  Hydrophilic surface: 264.974
 
 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:


MMs03761498
PUBCHEM-ZINC06485358