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CHEMBLOCK-ZINC01433022

 MMsINC code: MMs00524803
Type: Ionized
Formula: C17H18N5O3S-
SMILES:   S(C(C(=O)[O-])C)c1nc2c(ncnc2N)n1CCOc1ccccc1C
InChI:   InChI=1/C17H19N5O3S/c1-10-5-3-4-6-12(10)25-8-7-22-15-13(14(18)19-9-20-15)21-17(22)26-11(2)16(23)24/h3-6,9,11H,7-8H2,1-2H3,(H,23,24)(H2,18,19,20)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.429 g/mol  logS: -5.60992  SlogP: 1.29282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123242  Sterimol/B1: 2.23645  Sterimol/B2: 6.54793  Sterimol/B3: 6.57261
  Sterimol/B4: 6.80357  Sterimol/L: 15.1649 
 
 Surface and Volume Properties
  Accessible surface: 632.846  Positive charged surface: 398.864  Negative charged surface: 233.981  Volume: 337.125
  Hydrophobic surface: 365.227  Hydrophilic surface: 267.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00524802
CHEMBLOCK-ZINC01433022