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PUBCHEM-ZINC03042366

 MMsINC code: MMs02984908
Type: Neutral
Formula: C22H30N4O2S
SMILES:   S=C(NCC(=O)NCCC=1CCCCC=1)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C22H30N4O2S/c27-20(23-10-9-16-5-2-1-3-6-16)12-24-22(29)25-13-17-11-18(15-25)19-7-4-8-21(28)26(19)14-17/h4-5,7-8,17-18H,1-3,6,9-15H2,(H,23,27)(H,24,29)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=77.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -4.71671  SlogP: 2.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725931  Sterimol/B1: 2.60447  Sterimol/B2: 4.54548  Sterimol/B3: 5.19168
  Sterimol/B4: 7.61009  Sterimol/L: 19.0518 
 
 Surface and Volume Properties
  Accessible surface: 682.966  Positive charged surface: 486.752  Negative charged surface: 196.215  Volume: 402.25
  Hydrophobic surface: 536.89  Hydrophilic surface: 146.076
 
 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.