MMsINC Database Search


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MMsINC code: MMs02015434

Type: Neutral
Formula: C₁₈H₂₂ClN₃S

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=S)NC(C)(C)C

InChI:

InChI=1/C18H22ClN3S/c1-18(2,3)20-17(23)22-12-11-21-10-4-5-15(21)16(22)13-6-8-14(19)9-7-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.31 kcal/mol

Physical Properties
Molecular Weight: 347.914 g/mol	logS: -4.84263	SlogP: 4.5814	Reactive groups: 0

Topological Properties
Globularity: 0.18083	Sterimol/B1: 3.94726	Sterimol/B2: 4.10014	Sterimol/B3: 4.75864
Sterimol/B4: 7.54055	Sterimol/L: 13.7093

Surface and Volume Properties
Accessible surface: 576.329	Positive charged surface: 317.015	Negative charged surface: 259.314	Volume: 332.125
Hydrophobic surface: 465.263	Hydrophilic surface: 111.066

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.