MMsINC Database Search


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MMsINC code: MMs02901464

Type: Neutral
Formula: C₂₁H₂₆ClN₃S

SMILES:

Clc1cc(N2CCN(CC2)C(=S)Nc2ccc(cc2)C(C)C)c(cc1)C

InChI:

InChI=1/C21H26ClN3S/c1-15(2)17-5-8-19(9-6-17)23-21(26)25-12-10-24(11-13-25)20-14-18(22)7-4-16(20)3/h4-9,14-15H,10-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.447 kcal/mol

Physical Properties
Molecular Weight: 387.979 g/mol	logS: -7.04549	SlogP: 5.29082	Reactive groups: 0

Topological Properties
Globularity: 0.0823692	Sterimol/B1: 2.46658	Sterimol/B2: 3.63877	Sterimol/B3: 5.05134
Sterimol/B4: 8.34799	Sterimol/L: 18.3244

Surface and Volume Properties
Accessible surface: 660.506	Positive charged surface: 382.852	Negative charged surface: 277.655	Volume: 383.25
Hydrophobic surface: 533.097	Hydrophilic surface: 127.409

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

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.