MMsINC Database Search


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MMsINC code: MMs01958859

Type: Neutral
Formula: C₁₅H₂₁N₃OS

SMILES:

S(CCC(N)C(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H21N3OS/c1-20-9-7-13(16)15(19)17-8-6-11-10-18-14-5-3-2-4-12(11)14/h2-5,10,13,18H,6-9,16H2,1H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3334 kcal/mol

Physical Properties
Molecular Weight: 291.419 g/mol	logS: -2.76739	SlogP: 1.90697	Reactive groups: 0

Topological Properties
Globularity: 0.0363221	Sterimol/B1: 2.53058	Sterimol/B2: 3.56374	Sterimol/B3: 4.27465
Sterimol/B4: 5.24327	Sterimol/L: 18.8651

Surface and Volume Properties
Accessible surface: 574.008	Positive charged surface: 363.872	Negative charged surface: 205.472	Volume: 289.125
Hydrophobic surface: 395.26	Hydrophilic surface: 178.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.