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CHEMBRIDGE-ZINC02835586

 MMsINC code: MMs00722676
Type: Neutral
Formula: C15H18BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NC=1SCCN=1
InChI:   InChI=1/C15H18BrN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=64.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.298 g/mol  logS: -5.20348  SlogP: 2.4225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784001  Sterimol/B1: 2.09405  Sterimol/B2: 3.70521  Sterimol/B3: 5.22252
  Sterimol/B4: 7.031  Sterimol/L: 17.545 
 
 Surface and Volume Properties
  Accessible surface: 589.409  Positive charged surface: 321.835  Negative charged surface: 267.573  Volume: 315.25
  Hydrophobic surface: 431.303  Hydrophilic surface: 158.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.