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FDA-ZINC00000686

 MMsINC code: MMs01724812
Type: Neutral
Formula: C10H12ClN3O3S
SMILES:   Clc1cc2NC(NC(=O)c2cc1S(=O)(=O)N)CC
InChI:   InChI=1/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.64341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.743 g/mol  logS: -2.84692  SlogP: 0.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134333  Sterimol/B1: 2.56778  Sterimol/B2: 4.01631  Sterimol/B3: 4.40133
  Sterimol/B4: 4.80067  Sterimol/L: 13.0362 
 
 Surface and Volume Properties
  Accessible surface: 446.475  Positive charged surface: 239.36  Negative charged surface: 207.115  Volume: 230.125
  Hydrophobic surface: 215.485  Hydrophilic surface: 230.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01724813
FDA-ZINC00000686