MMsINC Database Search


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MMsINC code: MMs01035985

Type: Neutral
Formula: C₁₉H₂₀ClNO₃S₂

SMILES:

Clc1cc2S(=O)(=O)Cc3cc(sc3-c2cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C19H20ClNO3S2/c1-11-5-12(2)9-21(8-11)19(22)16-6-13-10-26(23,24)17-7-14(20)3-4-15(17)18(13)25-16/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0366 kcal/mol

Physical Properties
Molecular Weight: 409.958 g/mol	logS: -5.78194	SlogP: 4.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0990959	Sterimol/B1: 2.26837	Sterimol/B2: 2.95335	Sterimol/B3: 5.1629
Sterimol/B4: 7.35572	Sterimol/L: 16.7774

Surface and Volume Properties
Accessible surface: 612.701	Positive charged surface: 315.808	Negative charged surface: 296.893	Volume: 351
Hydrophobic surface: 475.133	Hydrophilic surface: 137.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.