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CHEMBLOCK-ZINC00870307

 MMsINC code: MMs00509430
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C1CC(C)=C(CC1C(O)=O)C
InChI:   InChI=1/C18H24N2O5S/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(6-4-13)26(19,24)25/h3-6,15-16H,7-10H2,1-2H3,(H,20,21)(H,22,23)(H2,19,24,25)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -2.40719  SlogP: 1.43987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324671  Sterimol/B1: 2.17085  Sterimol/B2: 3.57337  Sterimol/B3: 3.79447
  Sterimol/B4: 8.67366  Sterimol/L: 19.7546 
 
 Surface and Volume Properties
  Accessible surface: 640.452  Positive charged surface: 397.253  Negative charged surface: 243.199  Volume: 344.875
  Hydrophobic surface: 397.696  Hydrophilic surface: 242.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00509431
CHEMBLOCK-ZINC00870307