MMsINC Database Search


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MMsINC code: MMs02808945

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)N1C2CCCc3c2n(CC1)c1c3cc(cc1)C

InChI:

InChI=1/C17H23N3O2S/c1-12-7-8-15-14(11-12)13-5-4-6-16-17(13)19(15)9-10-20(16)23(21,22)18(2)3/h7-8,11,16H,4-6,9-10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1964 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -2.56235	SlogP: 2.81099	Reactive groups: 0

Topological Properties
Globularity: 0.0985166	Sterimol/B1: 3.64528	Sterimol/B2: 4.1118	Sterimol/B3: 4.44204
Sterimol/B4: 6.10861	Sterimol/L: 15.1904

Surface and Volume Properties
Accessible surface: 545.962	Positive charged surface: 393.429	Negative charged surface: 146.343	Volume: 315.75
Hydrophobic surface: 493.691	Hydrophilic surface: 52.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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.