MMsINC Database Search


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MMsINC code: MMs02941444

Type: Neutral
Formula: C₂₀H₂₄ClN₃S

SMILES:

Clc1cccc(NC(=S)N2CC(N(CC2)c2ccc(cc2)C)C)c1C

InChI:

InChI=1/C20H24ClN3S/c1-14-7-9-17(10-8-14)24-12-11-23(13-15(24)2)20(25)22-19-6-4-5-18(21)16(19)3/h4-10,15H,11-13H2,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.734 kcal/mol

Physical Properties
Molecular Weight: 373.952 g/mol	logS: -6.34226	SlogP: 4.86434	Reactive groups: 0

Topological Properties
Globularity: 0.0988079	Sterimol/B1: 2.91204	Sterimol/B2: 3.7806	Sterimol/B3: 5.42322
Sterimol/B4: 6.25986	Sterimol/L: 17.8991

Surface and Volume Properties
Accessible surface: 626.763	Positive charged surface: 347.247	Negative charged surface: 279.517	Volume: 362.75
Hydrophobic surface: 528.856	Hydrophilic surface: 97.907

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.