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MMsINC code: MMs00925911

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NCCNC(=O)CN1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C15H23N3O3S/c1-13-4-6-14(7-5-13)22(20,21)17-9-8-16-15(19)12-18-10-2-3-11-18/h4-7,17H,2-3,8-12H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0664 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -2.31962	SlogP: 0.48532	Reactive groups: 0

Topological Properties
Globularity: 0.0355209	Sterimol/B1: 2.35064	Sterimol/B2: 3.00823	Sterimol/B3: 4.11228
Sterimol/B4: 7.82345	Sterimol/L: 18.4496

Surface and Volume Properties
Accessible surface: 606.062	Positive charged surface: 410.738	Negative charged surface: 195.324	Volume: 306.25
Hydrophobic surface: 476.126	Hydrophilic surface: 129.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00925912
CHEMDIV-ZINC04100187