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PUBCHEM-ZINC01909912

 MMsINC code: MMs02829500
Type: Neutral
Formula: C15H22ClN3O3S
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)C(O)C(N)CCSC(C)C
InChI:   InChI=1/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.878 g/mol  logS: -3.88668  SlogP: 1.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315577  Sterimol/B1: 2.28916  Sterimol/B2: 3.49924  Sterimol/B3: 3.79534
  Sterimol/B4: 7.31647  Sterimol/L: 19.9609 
 
 Surface and Volume Properties
  Accessible surface: 638.617  Positive charged surface: 346.411  Negative charged surface: 292.206  Volume: 328.875
  Hydrophobic surface: 400.526  Hydrophilic surface: 238.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.