MMsINC Database Search


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MMsINC code: MMs02978588

Type: Neutral
Formula: C₁₉H₂₅ClN₂OS

SMILES:

Clc1cc(ccc1NC(=S)N(C(C)c1occc1)CCC(C)C)C

InChI:

InChI=1/C19H25ClN2OS/c1-13(2)9-10-22(15(4)18-6-5-11-23-18)19(24)21-17-8-7-14(3)12-16(17)20/h5-8,11-13,15H,9-10H2,1-4H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.097 kcal/mol

Physical Properties
Molecular Weight: 364.941 g/mol	logS: -7.39009	SlogP: 6.14302	Reactive groups: 0

Topological Properties
Globularity: 0.144761	Sterimol/B1: 2.71645	Sterimol/B2: 4.40358	Sterimol/B3: 4.76999
Sterimol/B4: 7.38575	Sterimol/L: 16.0923

Surface and Volume Properties
Accessible surface: 625.142	Positive charged surface: 356.788	Negative charged surface: 268.354	Volume: 357.25
Hydrophobic surface: 533.258	Hydrophilic surface: 91.884

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.