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CHEMDIV-ZINC06900265

 MMsINC code: MMs01058646
Type: Neutral
Formula: C18H21ClN4O3S
SMILES:   Clc1cc(NC(=O)C(Sc2nc(N)c(cn2)C(OCC)=O)CC)c(cc1)C
InChI:   InChI=1/C18H21ClN4O3S/c1-4-14(16(24)22-13-8-11(19)7-6-10(13)3)27-18-21-9-12(15(20)23-18)17(25)26-5-2/h6-9,14H,4-5H2,1-3H3,(H,22,24)(H2,20,21,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.91 g/mol  logS: -6.07213  SlogP: 3.70672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160021  Sterimol/B1: 2.20479  Sterimol/B2: 3.11297  Sterimol/B3: 6.90361
  Sterimol/B4: 10.5568  Sterimol/L: 14.5004 
 
 Surface and Volume Properties
  Accessible surface: 680.265  Positive charged surface: 408.06  Negative charged surface: 272.204  Volume: 365.75
  Hydrophobic surface: 467.823  Hydrophilic surface: 212.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.