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PUBCHEM-ZINC03042345

 MMsINC code: MMs02984902
Type: Neutral
Formula: C21H30N4O2S
SMILES:   S=C(NCC(=O)NC1CCC(CC1)C)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C21H30N4O2S/c1-14-5-7-17(8-6-14)23-19(26)10-22-21(28)24-11-15-9-16(13-24)18-3-2-4-20(27)25(18)12-15/h2-4,14-17H,5-13H2,1H3,(H,22,28)(H,23,26)/t14-,15-,16+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=76.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -4.73572  SlogP: 1.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971598  Sterimol/B1: 3.5535  Sterimol/B2: 4.25423  Sterimol/B3: 5.59646
  Sterimol/B4: 5.60777  Sterimol/L: 16.6818 
 
 Surface and Volume Properties
  Accessible surface: 653.029  Positive charged surface: 459.42  Negative charged surface: 193.609  Volume: 386.375
  Hydrophobic surface: 509.647  Hydrophilic surface: 143.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.