MMsINC Database Search


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MMsINC code: MMs01052007

Type: Neutral
Formula: C₁₇H₁₇ClN₂OS

SMILES:

Clc1cc(NC(=O)N2CC(Sc3c2cccc3)C)c(cc1)C

InChI:

InChI=1/C17H17ClN2OS/c1-11-7-8-13(18)9-14(11)19-17(21)20-10-12(2)22-16-6-4-3-5-15(16)20/h3-9,12H,10H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.463 kcal/mol

Physical Properties
Molecular Weight: 332.855 g/mol	logS: -5.53827	SlogP: 5.18112	Reactive groups: 0

Topological Properties
Globularity: 0.0279125	Sterimol/B1: 2.77956	Sterimol/B2: 3.22366	Sterimol/B3: 3.63169
Sterimol/B4: 7.99865	Sterimol/L: 14.5141

Surface and Volume Properties
Accessible surface: 555.003	Positive charged surface: 283.207	Negative charged surface: 271.795	Volume: 303
Hydrophobic surface: 476.839	Hydrophilic surface: 78.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.