MMsINC Database Search


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MMsINC code: MMs02125384

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CC(NCC1)C)c1c2c(ccc1)cncc2

InChI:

InChI=1/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8076 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -2.16117	SlogP: 1.2172	Reactive groups: 0

Topological Properties
Globularity: 0.102383	Sterimol/B1: 3.15648	Sterimol/B2: 3.41299	Sterimol/B3: 4.26042
Sterimol/B4: 6.11568	Sterimol/L: 13.1035

Surface and Volume Properties
Accessible surface: 479.009	Positive charged surface: 319.47	Negative charged surface: 150.146	Volume: 263.5
Hydrophobic surface: 368.693	Hydrophilic surface: 110.316

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

MMs02125385
LOPAC-ZINC00391114