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ASINEX-ZINC04132310

 MMsINC code: MMs00308453
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)CCCO)NCC1OCCC1
InChI:   InChI=1/C21H29N3O3S/c1-14-6-7-16-11-17(20(26)23-19(16)15(14)2)13-24(8-4-9-25)21(28)22-12-18-5-3-10-27-18/h6-7,11,18,25H,3-5,8-10,12-13H2,1-2H3,(H,22,28)(H,23,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=80.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.9148  SlogP: 2.37684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760235  Sterimol/B1: 2.91464  Sterimol/B2: 3.39103  Sterimol/B3: 5.56503
  Sterimol/B4: 8.72453  Sterimol/L: 18.2392 
 
 Surface and Volume Properties
  Accessible surface: 695.698  Positive charged surface: 484.619  Negative charged surface: 211.079  Volume: 392.125
  Hydrophobic surface: 534.55  Hydrophilic surface: 161.148
 
 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.