MMsINC Database Search


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MMsINC code: MMs01350385

Type: Neutral
Formula: C₁₈H₂₄ClN₃S

SMILES:

Clc1cc(N2CCN(CC2)C(=S)NC2C3CC(C2)CC3)ccc1

InChI:

InChI=1/C18H24ClN3S/c19-15-2-1-3-16(12-15)21-6-8-22(9-7-21)18(23)20-17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2,(H,20,23)/t13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.576 kcal/mol

Physical Properties
Molecular Weight: 349.93 g/mol	logS: -5.12767	SlogP: 3.5251	Reactive groups: 0

Topological Properties
Globularity: 0.0653305	Sterimol/B1: 3.16875	Sterimol/B2: 4.31062	Sterimol/B3: 4.95692
Sterimol/B4: 5.90765	Sterimol/L: 16.3974

Surface and Volume Properties
Accessible surface: 588.781	Positive charged surface: 358.823	Negative charged surface: 229.958	Volume: 335.5
Hydrophobic surface: 523.092	Hydrophilic surface: 65.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.