MMsINC Database Search


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MMsINC code: MMs03081469

Type: Neutral
Formula: C₁₅H₁₈N₂S

SMILES:

S(C1CCCNCC1)c1c2c(ccc1)cncc2

InChI:

InChI=1/C15H18N2S/c1-3-12-11-17-10-7-14(12)15(5-1)18-13-4-2-8-16-9-6-13/h1,3,5,7,10-11,13,16H,2,4,6,8-9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5693 kcal/mol

Physical Properties
Molecular Weight: 258.389 g/mol	logS: -3.54711	SlogP: 3.469	Reactive groups: 0

Topological Properties
Globularity: 0.0470125	Sterimol/B1: 2.49152	Sterimol/B2: 2.83561	Sterimol/B3: 3.66962
Sterimol/B4: 6.54934	Sterimol/L: 14.1583

Surface and Volume Properties
Accessible surface: 464.378	Positive charged surface: 333.54	Negative charged surface: 119.767	Volume: 259.375
Hydrophobic surface: 397.667	Hydrophilic surface: 66.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03081470
PUBCHEM-ZINC03872769