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CHEMDIV-ZINC04762979

 MMsINC code: MMs00949490
Type: Neutral
Formula: C27H27ClN4O2S
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C27H27ClN4O2S/c1-34-20-8-6-19(7-9-20)32-16-14-31(15-17-32)13-12-29-27(33)22-18-24(25-10-11-26(28)35-25)30-23-5-3-2-4-21(22)23/h2-11,18H,12-17H2,1H3,(H,29,33)

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Potential Energy
Epot(MMFF94)=192.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.058 g/mol  logS: -7.00169  SlogP: 5.1773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186383  Sterimol/B1: 2.40947  Sterimol/B2: 4.67533  Sterimol/B3: 6.57538
  Sterimol/B4: 8.52623  Sterimol/L: 23.5906 
 
 Surface and Volume Properties
  Accessible surface: 819.824  Positive charged surface: 491.09  Negative charged surface: 324.253  Volume: 468.125
  Hydrophobic surface: 741.195  Hydrophilic surface: 78.629
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00949491
CHEMDIV-ZINC04762979