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COMGENEX-ZINC00751468

 MMsINC code: MMs01127755
Type: Neutral
Formula: C18H19ClN4O3S
SMILES:   Clc1nc(SCC(O)=O)nc(N2CC(N(CC2)C(=O)c2ccccc2)C)c1
InChI:   InChI=1/C18H19ClN4O3S/c1-12-10-22(7-8-23(12)17(26)13-5-3-2-4-6-13)15-9-14(19)20-18(21-15)27-11-16(24)25/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.894 g/mol  logS: -5.50147  SlogP: 2.6576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677392  Sterimol/B1: 2.16804  Sterimol/B2: 3.64883  Sterimol/B3: 3.93534
  Sterimol/B4: 8.86125  Sterimol/L: 19.7381 
 
 Surface and Volume Properties
  Accessible surface: 646.101  Positive charged surface: 357.242  Negative charged surface: 288.859  Volume: 351.125
  Hydrophobic surface: 432.256  Hydrophilic surface: 213.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01127756
COMGENEX-ZINC00751468