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ASINEX-ZINC04132981

 MMsINC code: MMs00308865
Type: Ionized
Formula: C21H33N4O2S+
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO)NCCC[NH+](C)C
InChI:   InChI=1/C21H32N4O2S/c1-15-11-17-13-18(20(27)23-19(17)12-16(15)2)14-25(9-6-10-26)21(28)22-7-5-8-24(3)4/h11-13,26H,5-10,14H2,1-4H3,(H,22,28)(H,23,27)/p+1

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Potential Energy
Epot(MMFF94)=34.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.587 g/mol  logS: -4.6085  SlogP: 0.73244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634694  Sterimol/B1: 2.04288  Sterimol/B2: 3.70579  Sterimol/B3: 5.32605
  Sterimol/B4: 11.0206  Sterimol/L: 18.9978 
 
 Surface and Volume Properties
  Accessible surface: 738.906  Positive charged surface: 541.763  Negative charged surface: 197.143  Volume: 416.25
  Hydrophobic surface: 510.992  Hydrophilic surface: 227.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00308864
ASINEX-ZINC04132981