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SPECS-ZINC04666118

 MMsINC code: MMs03942543
Type: Neutral
Formula: C24H29N3S
SMILES:   S=C(NC1CCCCC1)N1N=C(CC1c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H29N3S/c1-17-8-12-19(13-9-17)22-16-23(20-14-10-18(2)11-15-20)27(26-22)24(28)25-21-6-4-3-5-7-21/h8-15,21,23H,3-7,16H2,1-2H3,(H,25,28)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=94.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.583 g/mol  logS: -7.23856  SlogP: 5.75724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094308  Sterimol/B1: 2.10558  Sterimol/B2: 2.40132  Sterimol/B3: 5.54906
  Sterimol/B4: 12.0652  Sterimol/L: 17.4124 
 
 Surface and Volume Properties
  Accessible surface: 703.549  Positive charged surface: 458.879  Negative charged surface: 244.671  Volume: 407.625
  Hydrophobic surface: 641.486  Hydrophilic surface: 62.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.