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ASINEX-ZINC04131998

 MMsINC code: MMs00308340
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)CC)CCCO)NCC1OCCC1
InChI:   InChI=1/C21H29N3O3S/c1-2-15-6-7-19-16(11-15)12-17(20(26)23-19)14-24(8-4-9-25)21(28)22-13-18-5-3-10-27-18/h6-7,11-12,18,25H,2-5,8-10,13-14H2,1H3,(H,22,28)(H,23,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -5.26955  SlogP: 2.32237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928675  Sterimol/B1: 3.5467  Sterimol/B2: 3.92181  Sterimol/B3: 5.06093
  Sterimol/B4: 9.27723  Sterimol/L: 15.7143 
 
 Surface and Volume Properties
  Accessible surface: 712.156  Positive charged surface: 502.982  Negative charged surface: 209.174  Volume: 393.375
  Hydrophobic surface: 518.8  Hydrophilic surface: 193.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.