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PUBCHEM-ZINC04953384

 MMsINC code: MMs03185916
Type: Neutral
Formula: C17H20Cl2N4O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CC(=O)Nc1scc(n1)C)CCN(C)C
InChI:   InChI=1/C17H20Cl2N4O2S/c1-11-10-26-17(20-11)21-15(24)9-23(7-6-22(2)3)16(25)12-4-5-13(18)14(19)8-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=158.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.345 g/mol  logS: -4.57268  SlogP: 3.40082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738172  Sterimol/B1: 2.58772  Sterimol/B2: 3.28859  Sterimol/B3: 4.06101
  Sterimol/B4: 10.4179  Sterimol/L: 16.249 
 
 Surface and Volume Properties
  Accessible surface: 651.724  Positive charged surface: 373.934  Negative charged surface: 277.79  Volume: 359.75
  Hydrophobic surface: 571.168  Hydrophilic surface: 80.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03185917
PUBCHEM-ZINC04953384