MMsINC Database Search


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MMsINC code: MMs02866878

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OCCC)ccc2)cc(Cl)c1

InChI:

InChI=1/C17H16Cl2N2O2S/c1-2-6-23-15-5-3-4-11(7-15)16(22)21-17(24)20-14-9-12(18)8-13(19)10-14/h3-5,7-10H,2,6H2,1H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.624 kcal/mol

Physical Properties
Molecular Weight: 383.299 g/mol	logS: -6.8663	SlogP: 4.909	Reactive groups: 0

Topological Properties
Globularity: 0.0138118	Sterimol/B1: 3.39276	Sterimol/B2: 3.51254	Sterimol/B3: 4.56245
Sterimol/B4: 5.22381	Sterimol/L: 20.978

Surface and Volume Properties
Accessible surface: 639.988	Positive charged surface: 301.6	Negative charged surface: 338.388	Volume: 330.625
Hydrophobic surface: 503.135	Hydrophilic surface: 136.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.