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MMsINC code: MMs01200827

Type: Tautomer
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N1CCCC1)COC

InChI:

InChI=1/C18H21N3O3S/c1-24-11-15-10-16(21-7-2-3-8-21)20-18(19-15)25-12-13-5-4-6-14(9-13)17(22)23/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6506 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -4.70835	SlogP: 3.7465	Reactive groups: 0

Topological Properties
Globularity: 0.0771832	Sterimol/B1: 2.08814	Sterimol/B2: 4.10279	Sterimol/B3: 4.7238
Sterimol/B4: 10.8913	Sterimol/L: 17.0797

Surface and Volume Properties
Accessible surface: 647.311	Positive charged surface: 465.012	Negative charged surface: 182.299	Volume: 340.125
Hydrophobic surface: 463.996	Hydrophilic surface: 183.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01200826
COMGENEX-ZINC06765352