MMsINC Database Search


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MMsINC code: MMs01376758

Type: Neutral
Formula: C₁₉H₂₁ClN₂S

SMILES:

Clc1ccccc1NC(=S)N(C(C)C1CC1)Cc1ccccc1

InChI:

InChI=1/C19H21ClN2S/c1-14(16-11-12-16)22(13-15-7-3-2-4-8-15)19(23)21-18-10-6-5-9-17(18)20/h2-10,14,16H,11-13H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.746 kcal/mol

Physical Properties
Molecular Weight: 344.91 g/mol	logS: -6.23389	SlogP: 5.6039	Reactive groups: 0

Topological Properties
Globularity: 0.114047	Sterimol/B1: 2.09347	Sterimol/B2: 4.61247	Sterimol/B3: 5.53258
Sterimol/B4: 6.75327	Sterimol/L: 14.4813

Surface and Volume Properties
Accessible surface: 563.571	Positive charged surface: 296.001	Negative charged surface: 267.571	Volume: 336.875
Hydrophobic surface: 466.574	Hydrophilic surface: 96.997

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.