MMsINC Database Search


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MMsINC code: MMs02039595

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CCNC(=O)Cc1ccccc1)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3OS/c1-15-7-9-17(10-8-15)18-14-22-20(23-18)25-12-11-21-19(24)13-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2875 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -6.48328	SlogP: 3.83609	Reactive groups: 0

Topological Properties
Globularity: 0.0157354	Sterimol/B1: 3.57579	Sterimol/B2: 3.61597	Sterimol/B3: 3.62021
Sterimol/B4: 3.7759	Sterimol/L: 23.6934

Surface and Volume Properties
Accessible surface: 666.525	Positive charged surface: 412.835	Negative charged surface: 253.69	Volume: 348.375
Hydrophobic surface: 541.035	Hydrophilic surface: 125.49

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.