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MMsINC code: MMs02274183

Type: Neutral
Formula: C₁₅H₂₄N₇S₂+5

SMILES:

S1SC([NH3+])([NH3+])N(c2ccccc2)C(=[NH2+])N(c2ccccc2)C1([NH3+
])[NH3+]

InChI:

InChI=1/C15H19N7S2/c16-13-21(11-7-3-1-4-8-11)14(17,18)23-24-15(19,20)22(13)12-9-5-2-6-10-12/h1-10,16H,17-20H2/p+5

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.1342 kcal/mol

Physical Properties
Molecular Weight: 366.538 g/mol	logS: -4.4646	SlogP: -3.3001	Reactive groups: 1

Topological Properties
Globularity: 0.259626	Sterimol/B1: 2.1279	Sterimol/B2: 3.47265	Sterimol/B3: 5.26815
Sterimol/B4: 6.8718	Sterimol/L: 14.0918

Surface and Volume Properties
Accessible surface: 555.899	Positive charged surface: 377.14	Negative charged surface: 178.759	Volume: 340.625
Hydrophobic surface: 303.143	Hydrophilic surface: 252.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 7
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

MMs02274185
NCID-ZINC01628349