MMsINC Database Search


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MMsINC code: MMs00170074

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)c1ccccc1

InChI:

InChI=1/C18H21N3O3S/c22-18(20-14-15-6-10-19-11-7-15)16-8-12-21(13-9-16)25(23,24)17-4-2-1-3-5-17/h1-7,10-11,16H,8-9,12-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7442 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -2.28963	SlogP: 2.0651	Reactive groups: 0

Topological Properties
Globularity: 0.110439	Sterimol/B1: 2.44091	Sterimol/B2: 3.12356	Sterimol/B3: 5.36875
Sterimol/B4: 7.65088	Sterimol/L: 16.1501

Surface and Volume Properties
Accessible surface: 601.161	Positive charged surface: 390.899	Negative charged surface: 210.263	Volume: 335.125
Hydrophobic surface: 484.444	Hydrophilic surface: 116.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.