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CHEMDIV-ZINC06771800

 MMsINC code: MMs01019363
Type: Neutral
Formula: C18H17ClN2O3S
SMILES:   Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H17ClN2O3S/c1-21-14-7-10(19)4-5-12(14)16-13(18(21)23)8-15(25-16)17(22)20-9-11-3-2-6-24-11/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,20,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -5.38067  SlogP: 3.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174534  Sterimol/B1: 3.05064  Sterimol/B2: 3.06089  Sterimol/B3: 3.29516
  Sterimol/B4: 7.35242  Sterimol/L: 18.6085 
 
 Surface and Volume Properties
  Accessible surface: 605.744  Positive charged surface: 349.145  Negative charged surface: 256.599  Volume: 328.25
  Hydrophobic surface: 511.075  Hydrophilic surface: 94.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.