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PUBCHEM-ZINC04923957

 MMsINC code: MMs03183961
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2cc(n(c2cc1)C)C(OC(C(=O)NCC1OCCC1)c1ccncc1)=O
InChI:   InChI=1/C20H21N3O4S/c1-23-15-6-10-28-17(15)11-16(23)20(25)27-18(13-4-7-21-8-5-13)19(24)22-12-14-3-2-9-26-14/h4-8,10-11,14,18H,2-3,9,12H2,1H3,(H,22,24)/t14-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=79.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.10334  SlogP: 3.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696655  Sterimol/B1: 3.01344  Sterimol/B2: 3.29078  Sterimol/B3: 5.08495
  Sterimol/B4: 7.54107  Sterimol/L: 19.3399 
 
 Surface and Volume Properties
  Accessible surface: 661.71  Positive charged surface: 438.176  Negative charged surface: 223.535  Volume: 368.25
  Hydrophobic surface: 572.594  Hydrophilic surface: 89.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.