MMsINC Database Search


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MMsINC code: MMs00679812

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NC(=O)c1cc(OC(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.781 kcal/mol

Physical Properties
Molecular Weight: 383.299 g/mol	logS: -6.99174	SlogP: 4.9074	Reactive groups: 0

Topological Properties
Globularity: 0.0195103	Sterimol/B1: 2.35669	Sterimol/B2: 2.533	Sterimol/B3: 3.95561
Sterimol/B4: 6.23955	Sterimol/L: 20.3942

Surface and Volume Properties
Accessible surface: 627.613	Positive charged surface: 286.575	Negative charged surface: 341.038	Volume: 331.75
Hydrophobic surface: 481.812	Hydrophilic surface: 145.801

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.